4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

C25H28FN3O3S — CID 50790985

IUPAC4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3S/c1-16(2)32-14-6-13-27-24(31)23-22-19-7-4-5-8-20(19)28(3)25(22)33-15-21(30)29(23)18-11-9-17(26)10-12-18/h4-5,7-12,16,23H,6,13-15H2,1-3H3,(H,27,31)
InChIKeyAAYTWJVZZKFOJE-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.43
Rot. Bonds7

About 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide

4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (PubChem CID 50790985) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
PubChem CID50790985
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide
SMILESCC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3S/c1-16(2)32-14-6-13-27-24(31)23-22-19-7-4-5-8-20(19)28(3)25(22)33-15-21(30)29(23)18-11-9-17(26)10-12-18/h4-5,7-12,16,23H,6,13-15H2,1-3H3,(H,27,31)
InChIKeyAAYTWJVZZKFOJE-UHFFFAOYSA-N
XLogP4.43
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide (CID 50790985) is 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is CC(C)OCCCNC(=O)C1c2c(n(C)c3ccccc23)SCC(=O)N1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
The InChIKey is AAYTWJVZZKFOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-16(2)32-14-6-13-27-24(31)23-22-19-7-4-5-8-20(19)28(3)25(22)33-15-21(30)29(23)18-11-9-17(26)10-12-18/h4-5,7-12,16,23H,6,13-15H2,1-3H3,(H,27,31).
What are the key properties of 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide?
4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-10-methyl-3-oxo-N-(3-propan-2-yloxypropyl)-5H-[1,4]thiazepino[7,6-b]indole-5-carboxamide is sourced from PubChem (CID 50790985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).